(4S,4aS,8aS)-4-phenyl-1-(thiophene-3-carbonyl)-decahydroquinolin-4-ol

• ChemBase ID: 544460
• Molecular Formular: C20H23NO2S
• Molecular Mass: 341.46712
• Monoisotopic Mass: 341.14494998
• SMILES: N1(C(=O)c2cscc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1cscc1
• InChI: InChI=1S/C20H23NO2S/c22-19(15-10-13-24-14-15)21-12-11-20(23,16-6-2-1-3-7-16)17-8-4-5-9-18(17)21/h1-3,6-7,10,13-14,17-18,23H,4-5,8-9,11-12H2/t17-,18-,20+/m0/s1
• InChIKey: QFGBERLWDISRFH-CMKODMSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-1-(thiophene-3-carbonyl)-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-4-phenyl-1-(thiophene-3-carbonyl)-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-4-phenyl-1-(3-thienylcarbonyl)decahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4172451
• LogD (pH = 7.4): 3.4172451
• Log P: 3.4172454
• Molar Refractivity: 96.4201 cm^3
• Polarizability: 37.146877 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -4.63
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2